N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide

C11H13BrN2O4 — CID 104783553

IUPACN-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCCCBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-18-10-7-8(3-4-9(10)14(16)17)11(15)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyYRNZCGJTFAEBRR-UHFFFAOYSA-N
MW317.14 g/mol
LogP2.12
Rot. Bonds6

About N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide

N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide (PubChem CID 104783553) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
PubChem CID104783553
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC NameN-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
SMILESCOc1cc(C(=O)NCCCBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrN2O4/c1-18-10-7-8(3-4-9(10)14(16)17)11(15)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,15)
InChIKeyYRNZCGJTFAEBRR-UHFFFAOYSA-N
XLogP2.12
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hex-5-ynyl-3-methoxy-4-nitrobenzamide
CID 103757993
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936
3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628088
N-(3-bromo-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 104784829
N-(3-bromopropyl)-4-fluoro-3-methoxybenzamide
CID 81284858
N-(1-bromo-4-methylpentan-3-yl)-3-methoxy-4-nitrobenzamide
CID 106355322
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
3-bromo-N-(3-bromopropyl)-4-methoxybenzamide
CID 61033584
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide;hydrochloride
CID 119620212
N-(2,3-dihydroxypropyl)-3-methoxy-4-nitrobenzamide
CID 90285139
N-(3-hydroxy-2-methylpropyl)-3-methoxy-4-nitrobenzamide
CID 115749189
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide (CID 104783553) is N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide is COc1cc(C(=O)NCCCBr)ccc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide?
The InChIKey is YRNZCGJTFAEBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-18-10-7-8(3-4-9(10)14(16)17)11(15)13-6-2-5-12/h3-4,7H,2,5-6H2,1H3,(H,13,15).
What are the key properties of N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide?
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide has a molecular weight of 317.14 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 104783553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).